7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H26N6O4 — CID 135618856

About 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135618856) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135618856
• Molecular Formula: C27H26N6O4
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.20
• IUPAC Name: 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1OC
• InChI: InChI=1S/C27H26N6O4/c1-4-37-21-12-9-18(14-22(21)36-3)24-23(26(35)30-19-6-5-13-28-15-19)16(2)29-27-31-25(32-33(24)27)17-7-10-20(34)11-8-17/h5-15,24,34H,4H2,1-3H3,(H,30,35)(H,29,31,32)
• InChIKey: JAKKKAPWMIYSHY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135618856) is 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(O)cc4)nn32)cc1OC.

What is the InChIKey of 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JAKKKAPWMIYSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-4-37-21-12-9-18(14-22(21)36-3)24-23(26(35)30-19-6-5-13-28-15-19)16(2)29-27-31-25(32-33(24)27)17-7-10-20(34)11-8-17/h5-15,24,34H,4H2,1-3H3,(H,30,35)(H,29,31,32).

What are the key properties of 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135618856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).